Detailed information for compound 1603796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.425 | Formula: C24H18F5N5O
  • H donors: 1 H acceptors: 1 LogP: 4.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1ccc(cc1)C1(N=C(N2C1=NCC(C2)(F)F)N)c1cccc(c1)c1cccnc1F)F
  • InChi: 1S/C24H18F5N5O/c25-19-18(5-2-10-31-19)14-3-1-4-16(11-14)24(15-6-8-17(9-7-15)35-21(26)27)20-32-12-23(28,29)13-34(20)22(30)33-24/h1-11,21H,12-13H2,(H2,30,33)
  • InChiKey: BIXBSTCQPHUSBY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0157 0.2572 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0248 0.0306
Brugia malayi dUTP diphosphatase 0.0157 0.2572 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0157 0.2572 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0044 0.0248 0.0964
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0055 0.0473 0.5
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0055 0.0473 0.5
Entamoeba histolytica hypothetical protein 0.0157 0.2572 1
Entamoeba histolytica hypothetical protein 0.0103 0.1456 0.5661
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0157 0.2572 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.0055 0.0473 0.1841
Entamoeba histolytica hypothetical protein 0.0055 0.0473 0.1841
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0157 0.2572 0.5
Echinococcus granulosus dUTP pyrophosphatase 0.0157 0.2572 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0157 0.2572 1
Entamoeba histolytica hypothetical protein 0.0157 0.2572 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0157 0.2572 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.004 0.0174 0.0678
Entamoeba histolytica hypothetical protein 0.0103 0.1456 0.5661
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.004 0.0174 0.0678
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.004 0.0174 0.0678
Loa Loa (eye worm) dUTP diphosphatase 0.0157 0.2572 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0157 0.2572 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.0174 0.0174
Echinococcus multilocularis dUTP pyrophosphatase 0.0157 0.2572 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.004 0.0174 0.0678
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0157 0.2572 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0157 0.2572 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0157 0.2572 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.0174 0.0174
Brugia malayi Calcitonin receptor-like protein seb-1 0.0044 0.0248 0.0964
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0157 0.2572 1
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0157 0.2572 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.0174 0.0174
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0157 0.2572 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.004 0.0174 0.0678
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0044 0.0248 0.0306
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0055 0.0473 0.5
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0157 0.2572 0.2572
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0055 0.0473 0.5
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.0055 0.0473 0.1841

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.52 Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay ChEMBL. 22325942
IC50 (binding) = 7.9 Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs ChEMBL. 22325942
Papp (ADMET) = 6.6 ucm/s Apparent permeability across human Caco2 cells at 10 uM after 60 mins by LC-MS analysis ChEMBL. 22325942

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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